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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Energy > Correlation > Full vs Frozen core energies |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000620 | -0.005310 | -0.005310 | -0.003431 | -0.009911 | -0.010546 | -0.011080 | -0.056051 | -0.056603 | -0.022285 | -0.051364 | -0.007113 | -0.042754 | -0.008281 | -0.049118 |
MP4=FULL | -0.004986 | -0.009499 | -0.058086 | -0.006580 | -0.043357 | -0.007736 | -0.050177 | |||||||||
Coupled Cluster | CCSD=FULL | -0.009351 | -0.052875 | -0.006466 | -0.042933 | -0.007602 | -0.049757 | |||||||||
CCSD(T)=FULL | -0.053145 | -0.006544 | -0.043296 | -0.007692 | -0.050129 | |||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ |